pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.27	AttenGpKa training set	0	-1	COC(=O)[C@](C)(CCC(=O)O)c1ccc([N+](=O)[O-])cc1	COC(=O)[C@](C)(CCC(=O)[O-])c1ccc([N+](=O)[O-])cc1	mol22646	COC(=O)C(C)(CCC(=O)O)c1ccc([N+](=O)[O-])cc1